1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid

C10H13N5O3 — CID 62060734

IUPAC1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1nnc(Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C10H13N5O3/c1-10(2,3)9-13-12-7(18-9)5-15-4-6(8(16)17)11-14-15/h4H,5H2,1-3H3,(H,16,17)
InChIKeyYADKWAQPYRPDTI-UHFFFAOYSA-N
MW251.25 g/mol
LogP0.71
Rot. Bonds3

About 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid

1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62060734) has the molecular formula C10H13N5O3 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
PubChem CID62060734
Molecular FormulaC10H13N5O3
Molecular Weight251.25 g/mol
Exact Mass251.10
IUPAC Name1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)c1nnc(Cn2cc(C(=O)O)nn2)o1
InChIInChI=1S/C10H13N5O3/c1-10(2,3)9-13-12-7(18-9)5-15-4-6(8(16)17)11-14-15/h4H,5H2,1-3H3,(H,16,17)
InChIKeyYADKWAQPYRPDTI-UHFFFAOYSA-N
XLogP0.71
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(bromomethyl)triazol-1-yl]methyl]-5-tert-butyl-1,3,4-oxadiazole
CID 62400109
2-tert-butyl-5-[[4-(1-chloroethyl)triazol-1-yl]methyl]-1,3,4-oxadiazole
CID 81450000
1-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid
CID 55135948
1-[(5-methylfuran-2-yl)methyl]triazole-4-carboxylic acid
CID 62059937
1-[1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]butan-1-amine
CID 106229633
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62061064
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-5-propyltriazole-4-carboxylic acid
CID 62055423
1-[(3-methyl-1,2-oxazol-5-yl)methyl]triazole-4-carboxylic acid
CID 62060740
2-[(4-tert-butyltriazol-1-yl)methyl]-5-methyl-1,3,4-oxadiazole
CID 151115494
1-(2-morpholin-4-ylethyl)triazole-4-carboxylic acid
CID 29082618
1-(2-fluoroethyl)triazole-4-carboxylic acid
CID 79006648
1-[2-(4-tert-butylphenyl)sulfanylethyl]triazole-4-carboxylic acid
CID 43330707

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid (CID 62060734) is 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is CC(C)(C)c1nnc(Cn2cc(C(=O)O)nn2)o1.
What is the InChIKey of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is YADKWAQPYRPDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O3/c1-10(2,3)9-13-12-7(18-9)5-15-4-6(8(16)17)11-14-15/h4H,5H2,1-3H3,(H,16,17).
What are the key properties of 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid?
1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 251.25 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62060734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).